5737942
  -OEChem-04192406543D

 47 50  0     0  0  0  0  0  0999 V2000
    5.5814   -3.0477    0.9067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -4.3784   -0.8187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.8776   -2.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -3.2223   -0.1592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.8379   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.0058    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -3.2791   -1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -3.9065    0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    1.7773   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    2.9593   -0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    3.2275   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    3.8146   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    1.8447    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.6397    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    3.7915   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    3.1437    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    1.5840    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.2135    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    3.7713    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    2.7407    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.6295   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    5.2116   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.7569   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.7496    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0883   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -0.1610    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -1.7739    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.3949    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -2.4560    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.6566    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -1.4924    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -3.1201   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.0713    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    4.8362   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.8200    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    2.8453    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.7548   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    5.3598   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    5.4043   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    5.9153   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.5022   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    1.7219    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    0.5656    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -0.2863    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -3.4878    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869   -1.7790    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -4.1526   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 33  1  0  0  0  0
  7 47  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 32  1  0  0  0  0
 26 31  2  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5737942

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
44
18
107
93
65
87
62
23
127
45
126
15
137
109
5
79
40
97
116
125
24
129
6
110
25
35
81
69
34
29
73
76
95
33
82
94
16
3
121
130
114
103
12
31
136
42
84
66
50
118
63
10
89
111
133
88
104
14
74
86
56
8
128
58
90
67
80
102
83
57
140
108
7
9
91
17
71
11
37
132
123
60
131
85
54
72
61
119
28
117
135
27
2
100
13
75
112
32
19
99
124
77
59
21
105
30
101
47
78
4
48
55
134
68
92
53
43
98
20
52
139
26
22
51
96
120
36
122
70
115
46
64
49
41
106
113
38
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.51
11 0.03
12 0.37
13 0.62
14 0.12
15 -0.11
16 0.09
17 0.09
18 0.05
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.06
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.34
30 0.18
31 -0.15
32 1.16
33 0.63
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
5 -0.28
6 -0.57
7 -0.65
8 -0.57
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 33 anion
5 5 16 17 19 20 rings
5 9 10 11 12 13 rings
6 14 21 24 27 28 30 rings
6 18 23 25 26 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00578DD600000001

> <PUBCHEM_MMFF94_ENERGY>
103.9893

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 18119241771493932360
11014199 57 18268144434411793238
11135926 11 17976254956735646853
11513181 2 17844805884908315751
12107183 9 18338809922897670249
12978246 48 18412546500675246875
13122387 1 18267586793111393527
13140716 1 18124311863678308097
14117953 113 18267868290111658229
144659 178 18122336054669672472
14725015 67 17256245947859814923
15250474 111 18268148849854029093
15320467 1 18410293639772933602
15721738 15 17475480225855246807
16110190 28 18339645516867976448
16628084 112 18338231696135421167
17492 89 18335987549067338073
17627616 140 18048319139031061631
19319366 153 17689160423361004773
20764821 26 18122065299503778935
21796203 349 17974891399281956056
229767 44 18268995289202775681
23559900 14 18409721872668573561
238918 7 17117462286993003455
3246872 21 18339077219569722466
325973 47 17976824503605633106
338550 245 18408890637318399198
354706 109 17908112427040249136
3882209 13 17980159223520065735
44880168 125 17417820517159717190
463206 1 18194404630701287603
474144 1 18116449187456318564
50080093 196 18334291006841669026
5047190 48 18196653991200349982

> <PUBCHEM_SHAPE_MULTIPOLES>
625.73
11.12
7.45
1.04
2.71
2.63
-0.24
-7.78
3.75
0.04
-2.22
-0.13
-0.32
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1385.594

> <PUBCHEM_SHAPE_VOLUME>
337.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$